[2-[5-[3-[(2-ethenyl-3-methylphenoxy)methyl]-2-pyridinyl]pyrazol-1-yl]-1,1-difluoroethyl]phosphane

C20H20F2N3OP — CID 170093745

IUPAC[2-[5-[3-[(2-ethenyl-3-methylphenoxy)methyl]-2-pyridinyl]pyrazol-1-yl]-1,1-difluoroethyl]phosphane
SMILESC=Cc1c(C)cccc1OCc1cccnc1-c1ccnn1CC(F)(F)P
InChIInChI=1S/C20H20F2N3OP/c1-3-16-14(2)6-4-8-18(16)26-12-15-7-5-10-23-19(15)17-9-11-24-25(17)13-20(21,22)27/h3-11H,1,12-13,27H2,2H3
InChIKeyLPAAYGPWPWCFDN-UHFFFAOYSA-N
MW387.37 g/mol
LogP4.94
Rot. Bonds7

About [2-[5-[3-[(2-ethenyl-3-methylphenoxy)methyl]-2-pyridinyl]pyrazol-1-yl]-1,1-difluoroethyl]phosphane

[2-[5-[3-[(2-ethenyl-3-methylphenoxy)methyl]-2-pyridinyl]pyrazol-1-yl]-1,1-difluoroethyl]phosphane (PubChem CID 170093745) has the molecular formula C20H20F2N3OP and a molecular weight of 387.37 g/mol. Its IUPAC name is [2-[5-[3-[(2-ethenyl-3-methylphenoxy)methyl]-2-pyridinyl]pyrazol-1-yl]-1,1-difluoroethyl]phosphane.

Molecular Properties

Compound Name[2-[5-[3-[(2-ethenyl-3-methylphenoxy)methyl]-2-pyridinyl]pyrazol-1-yl]-1,1-difluoroethyl]phosphane
PubChem CID170093745
Molecular FormulaC20H20F2N3OP
Molecular Weight387.37 g/mol
Exact Mass387.13
IUPAC Name[2-[5-[3-[(2-ethenyl-3-methylphenoxy)methyl]-2-pyridinyl]pyrazol-1-yl]-1,1-difluoroethyl]phosphane
SMILESC=Cc1c(C)cccc1OCc1cccnc1-c1ccnn1CC(F)(F)P
InChIInChI=1S/C20H20F2N3OP/c1-3-16-14(2)6-4-8-18(16)26-12-15-7-5-10-23-19(15)17-9-11-24-25(17)13-20(21,22)27/h3-11H,1,12-13,27H2,2H3
InChIKeyLPAAYGPWPWCFDN-UHFFFAOYSA-N
XLogP4.94
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.37
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

3-[2-(2-ethenyl-3-methylphenyl)ethyl]-2-(2-propan-2-ylpyrazol-3-yl)pyridine
CID 162441271
ethane;2-hydroxy-6-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]benzaldehyde
CID 145401287
3-chloro-2-methyl-6-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]benzaldehyde
CID 90438097
2,4-bis[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]pyridine-3-carbaldehyde
CID 129254370
2-formyl-3-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]benzoic acid
CID 118869852
3-methyl-5-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]pyridine-4-carbaldehyde
CID 85471436
3-(chloromethyl)-2-(2-propan-2-ylpyrazol-3-yl)pyridine;2,6-dihydroxybenzaldehyde;2-hydroxy-6-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]benzaldehyde;hydrochloride
CID 162079929
tert-butyl N-[2-formyl-3-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]phenyl]carbamate
CID 129254362
3-chloro-5-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]pyridine-4-carbaldehyde;4-ethenyl-3-[[2-(2-ethylpyrazol-3-yl)-3-pyridinyl]methoxy]-5-methoxypyridine;2-ethenyl-3-[[2-(2-ethylpyrazol-3-yl)-3-pyridinyl]methoxy]-6-methylpyridine;2-ethenyl-3-[[2-(2-ethylpyrazol-3-yl)-3-pyridinyl]methoxy]pyridine;2-ethenyl-3-[[2-(2-propylpyrazol-3-yl)-3-pyridinyl]methoxy]pyridine;3-[[2-(2-ethylpyrazol-3-yl)-3-pyridinyl]methoxy]-5-methylpyridine-4-carbaldehyde
CID 159943547
tert-butyl-dimethyl-[[2-[2-(1,1,2-trifluoroethyl)pyrazol-3-yl]-3-pyridinyl]methoxy]silane
CID 140612635
2-hydroxy-6-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]benzamide
CID 130308299
3-(1,1-difluoroethyl)-1-methyl-5-[[2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3-pyridinyl]methoxy]pyrazole-4-carbaldehyde;3-[(2-ethenylphenoxy)methyl]-2-(2-propan-2-ylpyrazol-3-yl)pyridine;3-[(2-ethenylphenyl)methoxy]-2-(2-propan-2-ylpyrazol-3-yl)pyridine;3-(1-fluoroethyl)-1-methyl-5-[[2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3-pyridinyl]methoxy]pyrazole-4-carbaldehyde;4-fluoro-7-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]-2,3-dihydroinden-1-one
CID 159946214

Frequently Asked Questions

What is the IUPAC name of [2-[5-[3-[(2-ethenyl-3-methylphenoxy)methyl]-2-pyridinyl]pyrazol-1-yl]-1,1-difluoroethyl]phosphane?
The IUPAC name of [2-[5-[3-[(2-ethenyl-3-methylphenoxy)methyl]-2-pyridinyl]pyrazol-1-yl]-1,1-difluoroethyl]phosphane (CID 170093745) is [2-[5-[3-[(2-ethenyl-3-methylphenoxy)methyl]-2-pyridinyl]pyrazol-1-yl]-1,1-difluoroethyl]phosphane.
What is the SMILES notation for [2-[5-[3-[(2-ethenyl-3-methylphenoxy)methyl]-2-pyridinyl]pyrazol-1-yl]-1,1-difluoroethyl]phosphane?
The canonical SMILES for [2-[5-[3-[(2-ethenyl-3-methylphenoxy)methyl]-2-pyridinyl]pyrazol-1-yl]-1,1-difluoroethyl]phosphane is C=Cc1c(C)cccc1OCc1cccnc1-c1ccnn1CC(F)(F)P.
What is the InChIKey of [2-[5-[3-[(2-ethenyl-3-methylphenoxy)methyl]-2-pyridinyl]pyrazol-1-yl]-1,1-difluoroethyl]phosphane?
The InChIKey is LPAAYGPWPWCFDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N3OP/c1-3-16-14(2)6-4-8-18(16)26-12-15-7-5-10-23-19(15)17-9-11-24-25(17)13-20(21,22)27/h3-11H,1,12-13,27H2,2H3.
What are the key properties of [2-[5-[3-[(2-ethenyl-3-methylphenoxy)methyl]-2-pyridinyl]pyrazol-1-yl]-1,1-difluoroethyl]phosphane?
[2-[5-[3-[(2-ethenyl-3-methylphenoxy)methyl]-2-pyridinyl]pyrazol-1-yl]-1,1-difluoroethyl]phosphane has a molecular weight of 387.37 g/mol, XLogP of 4.94, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-[3-[(2-ethenyl-3-methylphenoxy)methyl]-2-pyridinyl]pyrazol-1-yl]-1,1-difluoroethyl]phosphane is sourced from PubChem (CID 170093745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).